methyl 2-chloropyrimidine-5-carboxylate

• ChemBase ID: 67203
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1(ncc(cn1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cnc(nc1)Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-11-5(10)4-2-8-6(7)9-3-4/h2-3H,1H3
• InChIKey: VJOKXLBQCKCWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloropyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-chloropyrimidine-5-carboxylate
• Synonyms: Methyl 2-chloropyrimidine-5-carboxylate

Database IDs

• CAS Number: 287714-35-6
• MDL Number: MFCD08690330
• PubChem SID: 162032939
• PubChem CID: 12627752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9617628
• LogD (pH = 7.4): 0.9617628
• Log P: 0.9617628
• Molar Refractivity: 40.2462 cm^3
• Polarizability: 15.104364 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%